1-cyclopropylbut-3-yn-1-ol

• ChemBase ID: 235518
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C1(CC1)C(CC#C)O
• Canonical SMILES: OC(C1CC1)CC#C
• InChI: InChI=1S/C7H10O/c1-2-3-7(8)6-4-5-6/h1,6-8H,3-5H2
• InChIKey: WMGKDAXGWRRUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylbut-3-yn-1-ol
• IUPAC Traditional name: 1-cyclopropylbut-3-yn-1-ol
• Synonyms: 1-cyclopropylbut-3-yn-1-ol

Database IDs

• MDL Number: MFCD16698307
• PubChem SID: 164291428
• PubChem CID: 12820045

CALCULATED PROPERTIES

• Acid pKa: 18.03022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.83851147
• LogD (pH = 7.4): 0.8385115
• Log P: 0.8385115
• Molar Refractivity: 32.2087 cm^3
• Polarizability: 12.414221 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.568

Product Information

• Purity: 95%